Amid long-term human consumption of surface resources and the intensifying climate crisis, underground space has increasingly attracted attention as a viable alternative for habitation, survival, and urban resilience. Historical and contemporary examples—from the Derinkuyu Underground City in Cappadocia, Turkey, to Iran’s “Shavadan” cooling system, as well as subterranean dwellings in hot arid regions such as the Berbers’ homes in Tunisia and miners’ settlements in Coober Pedy, Australia, and underground complexes in cold regions like Harbin, Sapporo, and Helsinki—demonstrate the significant advantages of underground spaces in thermal regulation, protection from extreme weather, and efficient resource utilization. With climate change driving increasingly frequent and severe extreme weather events, including tornadoes, typhoons, and prolonged droughts, surface buildings face growing vulnerability, further emphasizing the potential of underground space for sustainable urban development. In parallel, advances in science and technology, particularly in space exploration, have accumulated extensive practical knowledge, creating pathways to extend terrestrial construction experience into extraterrestrial environments. The Moon, despite its strategic significance and potential resource value, presents an extremely hostile surface environment characterized by microgravity, near-vacuum conditions, extreme diurnal temperature variations of several hundred degrees, and very low thermal conductivity, all of which render conventional surface habitation challenging and prohibitively costly. Consequently, contemporary research has gradually shifted focus from lunar surface facilities toward the development and utilization of lunar underground spaces, which could provide enhanced environmental stability and habitation potential. This paper reviews the historical development and current research on lunar underground space utilization, proposes five guiding principles for its progressive exploration and construction, and presents a phased “1.0–4.0 era” framework for systematic development. Additionally, based on an adaptive design theoretical framework, spatial, environmental, and climatic strategies are proposed to guide future lunar habitation and ensure sustainable extraterrestrial development, providing a comprehensive reference for long-term planning and construction of lunar underground habitats.