The imbalance in the “production–living–ecology” function (PLEF) has become a major issue for global cities due to the rapid advancement of urbanization and industrialization worldwide. The realization of PLEF coupling and coordination is crucial for a region’s sustainable development. Existing research has defined the concept of PLEF from the perspective of land function and measured its coupling coordination level using relevant models. However, there is still room for improvement in the indicator system, research methods, and other aspects. This work builds a PLEF coupling coordination evaluation-index system based on the perspective of human habitat using multi-source data in order to examine the spatial differences in PLEF coupling coordination level and the influencing factors in the Yellow River Basin (YRB). Using the modified coupling coordination model, the Moran index, spatial Markov chain model, and geographically weighted random forest model were introduced to analyze its spatial and temporal differentiation and influencing factors. The results found that (a) the level of PLEF coupling coordination in the YRB from 2010 to 2022 has been improving, and the number of severely imbalanced cities has been reduced from 23 to 15, but the level of downstream cities’ coupling coordination is significantly higher than that of upstream cities. The probability of cities maintaining their own level is greater than 50%, and there is basically no cross-level transfer. (b) The Moran index of the PLEF coupling coordination level has risen from 0.137 to 0.229, which shows a significant positive clustering phenomenon and is continually strengthening. The intercity polarization effect is being continually enhanced as seen in the LISA clustering diagram. (c) There is significant heterogeneity between the influencing factors in time and space. In terms of importance level, the series is per capita disposable income (0.416) > nighttime lighting index (0.370) > local general public budget expenditure (0.332) > number of beds per 1000 people (0.191) > NO2 content in the air (0.110). This study systematically investigates the dynamic evolution of the coupled coordination level of PLEF in the YRB and its influencing mechanism, which is of great practical use.