Balancing water supply demand is vital for sustaining livelihoods. Spatial mapping and calculating water yield dynamics due to land use changes over decades are needed to manage land resources and formulate ecological protection policies. This study mapped the supply, demand, and matching status of water product service using the Integrated Valuation of Ecosystem Service and Tradeoff (InVEST) biophysical models in the Citarum Watershed (CW) in 2000, 2010, and 2020. Moreover, this study used Exploratory Spatial Data Analysis (ESDA) and Geographic Information System (GIS) techniques to study the agglomeration characteristics and evolutionary trajectories of supply–demand over two decades. The results showed that between 2000–2010 and 2010–2020, the water supply decreased by 19.01 × 10⁸ m³ (18.28%) and 12.97 × 10⁸ m³ (15.27%), respectively. However, the water demand in the same period increased by 6.17 × 10⁸ m³ (23%) and 15.74 × 10⁸ m³ (47%), respectively. Over the decades, the contribution of land use land cover (LULC) changes to variations in water supply has yielded values ranging from 2.87% to 6.37%. The analysis of the water supply–demand imbalance indicated that the entire CW experienced water shortage, and the type of spatial matching for supply and demand is dominated by a high supply and high demand class (16.09% of the total area). Based on the level of water deficit calculation, the upstream and downstream areas were identified as zones that require ecological conservation, while the middle CW area requires ecological restoration or ecological improvement.