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Urban pollution has significantly contributed to the spread of diseases and global warming. The analysis of spatial distribution characteristics of atmospheric pollutants is crucial for making sustainable industrial policy, and environmentally friendly urban planning. In this paper, GeoDa software is used to analyze how sulfur dioxide (SO2), nitrogen oxides (NOx), and smoke dust (DUS) are spatially distributed in various provinces of China. Then, global spatial correlation test and cluster analysis are carried out to obtain the spatial evolution characteristics of three pollutants. Afterward, the spatial panel data model is applied to explore the factors that affect the spatial evolution of SO2, NOx and smoke dust (DUS) nationwide. MATLAB is used to estimate the Spatial Lag Model (SLM) and the Spatial Error Model (SEM) of the three pollutants, respectively. According to our analysis, SEM is more applicable for SO2 and NOx, whereas SLM is optimal for smoke dust (DUS). The results show that foreign direct investment (FDI), industrial structure, and urbanization aggravate environmental pollution, while per capita gross domestic products (per capita GDP) has a negative relationship with the cluster of pollutants. The study concludes by informing public policy makers on environment friendly policies for a more sustainable development.