Nitrogen is widely used in various laboratories as a suppressive gas and a protective gas. Once nitrogen leaks and accumulates in a such confined space, it will bring serious threats to the experimental staff. Especially in underground tunnels or underground laboratories where there is no natural wind, the threat is more intense. In this work, the ventilation design factors and potential leakage factors are identified by taking the leakage and diffusion of a large liquid nitrogen tank in China Jinping Underground Laboratory (CJPL) as an example. Based on computational fluid dynamics (CFD) research, the effects of fresh air inlet position, fresh air velocity, exhaust outlet position, leakage hole position, leakage hole size, and leaked nitrogen mass flow rate on nitrogen diffusion behavior in specific environments are discussed in detail from the perspectives of nitrogen concentration field and nitrogen diffusion characteristics. The influencing factors are parameterized, and the Latin hypercube sampling (LHS) is used to uniformly sample within the specified range of each factor to obtain samples that can represent the whole sample space. The nitrogen concentration is measured by numerical value, and the nitrogen diffusion characteristics are measured by category. The GA-BP-ANN numerical regression and classification regression models for nitrogen concentration prediction and nitrogen diffusion characteristics prediction are established. By using various rating indicators to evaluate the performance of the trained model, it is found that models have high accuracy and recognition rate, indicating that it is effective in predicting and determining the concentration value and diffusion characteristics of nitrogen according to ventilation factors and potential leakage factors. The research results can provide a theoretical reference for the parametric design of the ventilation system.