Activities have been currently underway across the world to build heavy liquid metal-cooled reactors. Thus, for example, the ALFRED and BREST-OD-300 reactor designs use lead coolant, while the MYRRHA and CLEAR-I reactors use lead–bismuth coolant. The high corrosive and erosive activity of the coolant requires regulations oxygen concentration (1 ÷ 4E-6 wt.%) and flow velocity (0.5 ÷ 2.5 m/s). Due to the complex geometry of the reactor circulation circuit flow paths, numerical simulation methods are used extensively to justify scheduled modes of operation for liquid metal coolants. Correct justification of the complex oxygen transport processes in liquid metals requires the respective physicochemical computation model, which takes into account the main reactions of oxygen with the coolant and the structural materials.This paper presents a physicochemical model, which includes the following processes: erosion, growth, and dissolution of the two-layer oxide film, coagulation and dissolution of metal oxides in the circuit with subsequent deposition on filtering elements, and inflow from mass transfer apparatuses. StarCCM+, a commercial CFD code, was used as the tool in this study. The physicochemical model was implemented using models of passive impurities, which are used to simulate oxygen transport in the circulation circuit.Capabilities of the presented model were demonstrated based on the results of investigating thermohydraulic and physicochemical processes obtained at the THEADES experimental facility. The duration of the simulation was 1000 h.The distributions of impurity concentrations, increased erosive activity areas, as well as the total amount of oxides deposited on filter and the amount of oxygen entering the circuit have been obtained as a result of the calculations. The surface distribution of the oxide film thickness on the test facility surfaces contacting the coolant has also been calculated. These data can be extrapolated to reactor elements that operate under conditions that are similar to the considered experiment. For example, fuel assemblies.Simulation of thermocouples, as well as taking into account manufacturing technology made it possible to improve the accuracy of calculating the flow’s thermohydraulic characteristics as compared to earlier studies.