Triboelectric nanogenerators (TENGs) have attracted much attention as energy harvesting and sensor devices. Compared with experimental means, theoretical analysis is of low cost and time-saving for behavior prediction and structural optimization and is more powerful for understanding the working mechanism of TENGs. In this article, the theoretical system for performance simulation of TENGs has been reviewed systematically. The parallel-plate capacitor model, the distance-dependent electric field (DDEF) model, figures of merit (FOMs), and multi-parameter analysis are introduced. The parallel-plate capacitor model is the most fundamental model of TENGs, which is used to simulate the output of TENGs with planar configurations. For non-planar TENGs, the DDEF model is proposed, according to which the electric field is assumed to be distance-dependent rather than being uniform throughout the space. Further, to realize the standardization of TENGs, a series of FOMs are proposed as the standardized evaluation tools for TENGs’ output performance, which are used to reflect the influence of device parameters on the output from different aspects. Lastly, the multi-parameter analysis is introduced to consider the impact of multiple parameters on the output of TENGs simultaneously. These theories constitute the theoretical simulation system of TENGs, which could be used to guide the experimental work on TENGs and boost device optimization in commercial manufacturing.