The energy matching of PV driven air conditioners is influenced by building load demand and PV generation. Merely increasing energy performance of building or PV capacity separately may improve the energy balance on a large time resolution, the real-time energy mismatching problem is still serious. In this study, a coordinated optimization method of PV capacity, building design, and load flexibility is proposed for improving the real-time energy matching of PVAC system. Then, a methodology integrating data mining method (XG Boost) and parametric simulation was developed to identify the determinant parameters of PV system and building design, exploring feature importance and correlations. The results of XG Boost indicate that the PV capacity, shape factor, and SHGC are the most critical factors. Finally, based on the optimized building design, the PCM layer was applied to improve the real time energy matching. To achieve a goal of 90 % ZEP, the PCM capacity can be decreased by 50.4 % and 62.8 % in Guangzhou and Shanghai in the optimized building. Moreover, the PV capacity can be reduced by 23 % in Guangzhou. The findings of this study provide practical guidance for designing PVAC system coupling with building design and energy storage devices.@en