Abstract: Objective To explore the application prospects of the physiologically based toxicokinetics (PBTK) model in the formulation of occupational exposure limit standards for lithium nickel cobalt manganese oxides, and to provide new ideas for the health risk assessment of occupational harmful factors and the formulation of occupational exposure limits. Methods By constructing the PBTK model based on defined assumptions and differential equations, solving these equations using MATLAB software, optimizing model parameters with ACSLX software, and integrating the animal intratracheal instillation parameters with the in vitro cell parameters, the PBTK model was verified and refined to complete the derivation of the occupational exposure limit for NCM. Results The intratracheal instillation cycle of NCM was set at 90 days, with instillation every 2 days for a total of 30 times and the benchmark dose obtained from the animal experiment was 5 mg/kg. While the benchmark dose calculated from the BEAS-2 cell experiment after 7 days of exposure was 10 mg/L. The serum steady-state concentrations estimated from the animal and cell experiments were 32 and 168 mg·h/L, respectively. The estimated human equivalent dose was 0.075 mg/kg. The PBTK model effectively established a quantitative linkage across the entire exposure pathway of "animal instillation→in vitro cell→human inhalation." This approach yielded an occupational exposure limit for NCM of 0.4 mg/m³. Conclusion This study highlighted the potential application of PBTK models in occupational health risk assessment and confirmed the feasibility of utilizing a PBTK-BMD framework to derive occupational exposure limits for NCM.