Grassland ecosystems play a key role in global carbon and nutrient cycling, yet their productivity is increasingly affected by changing climate, land use, and nutrient inputs. Recent studies have identified plant–microbe interactions as a crucial biological mechanism regulating these changes. However, comprehensive research across different biomes remains insufficient. This review focuses on the functional characteristics and physiological processes of microorganisms to explore how they influence grassland productivity and stability in the context of global change, and proposes quantifiable indicators to improve model predictions. By integrating evidence from alpine, temperate, and arid grasslands, we summarize how microbial carbon use efficiency(CUE), nutrient cycling enzyme activity, and symbiotic capabilities affect plant nutrient acquisition, carbon allocation, and stress resistance. Meta-analytical data indicate that microbial processes can explain a substantial proportion of productivity variation beyond climatic and edaphic factors. We further outline methodological progress in linking molecular mechanisms with ecosystem dynamics through multi-omics, stable isotope tracing, and structural equation modeling. This synthesis highlights that incorporating microbial mechanisms into grassland productivity frameworks enhances predictive accuracy and provides an empirical basis for sustainable management. Across global grasslands, microbial processes account for roughly 40–50% of the explained variance in productivity beyond abiotic drivers, underscoring their predictive value in ecosystem models. Thes study underscores the broader significance of recognizing soil microbes as active drivers of ecosystem function, offering a biological foundation for carbon sequestration and grassland restoration strategies under global environmental change.