Phase change materials are used in passive solar house construction with light steel structure walls, which can overcome the problems of weak heat storage capacity and poor utilization of solar heat and effectively solve the thermal defects of light steel structure walls. Based on this, on the basis of preliminary experimental research, this study further carried out theoretical analysis and simulation research on the thermal performance of a light steel structure passive solar house (Trombe form) with PCM walls. Through the heat balance analysis of heat transfer in the heat collecting partition wall, the theoretical calculation formula of the phase change temperature of the PCM was obtained, and it verified theoretically that the phase change temperature value should be 1–3 °C higher than the target indoor air temperature. The evaluation index “accumulated daily indoor temperature offset value” was proposed for evaluating the effect of phase change materials on the indoor temperature of the passive solar house, and “EnergyPlus” software was used to study the influence of the phase change temperature, the amount of material, and the thickness of the insulation layer on the indoor air temperature in a natural day. The results showed that there was a coupling relationship among the performance and between of the thickness of the PCM layer and the phase change temperature. Under typical diurnal climate conditions in the northern Tibetan Plateau of China, the optimal combination of the phase change temperature and the layer thickness was 17 °C and 15 mm, respectively. Especially at a certain temperature, excessive increases in the thickness of the phase transition layer could not improve the indoor thermal environment. For this transition temperature, there exists an optimal transition layer thickness. For a Trombe solar house, the thickness of the insulation layer has an independent impact on indoor temperature compared to other factors, which has an economic value, such as 50 mm in this case. In general, this paper studied the relationship between several important parameters of the phase change wall of a solar house by using numerical simulation methods and quantitatively calculated the optimal parameters under typical meteorological conditions, thus providing a feasible simulation design method for similar engineering applications.