The Late Pleistocene–Holocene transition was a pivotal interval of climate–environment reorganization. The Nihewan Basin in northern China, where more than 400 archaeological sites are distributed, provides an ideal setting for investigating prehistoric human–environment interactions. Based on 12.5 m DEM data, this study used GIS-based spatial analysis to extract environmental variables, including elevation, aspect, slope, TRI, and distance to rivers. Non-parametric tests, Cliff’s Delta effect size analysis, and principal component analysis were employed to compare environmental preferences between the late stage of the Late Pleistocene and the Early–Middle Holocene and to explore the mechanisms underlying human–environment coupling. The results show that (1) occupations in both periods were concentrated at elevations of 800-1000 m and within 2 km of rivers. In the Early–Middle Holocene, settlement preference shifted toward areas with lower surface roughness (<4), gentler slopes (<7°), and sunny aspects. (2) PCA further indicates that prehistoric human activities were mainly concentrated in areas close to water, with gentle slopes and relatively flat terrain. During the Early–Middle Holocene, the environmental adaptation range of prehistoric humans narrowed compared with that in the Late Pleistocene, and they showed a greater preference for more humid environments and lower topographic positions. (3) The habitat selection and subsistence strategies of prehistoric humans shifted from highly mobile hunter-gathering to agricultural production with a degree of sedentary settlement, providing new quantitative evidence for understanding how prehistoric populations in East Asia adapted to environmental change.