This review deals with the simulation and optimization of the dry- and wet-torrefaction processes of lignocellulosic biomass. The torrefaction pretreatment regards the production of enhanced biofuels and other materials. Dry torrefaction is a mild pyrolytic treatment method under an oxidative or non-oxidative atmosphere and can improve lignocellulosic biomass solid residue heating properties by reducing its oxygen content. Wet torrefaction usually uses pure water in an autoclave and is also known as hydrothermal carbonization, hydrothermal torrefaction, hot water extraction, autohydrolysis, hydrothermolysis, hot compressed water treatment, water hydrolysis, aqueous fractionation, aqueous liquefaction or solvolysis/aquasolv, or pressure cooking. In the case of treatment with acid aquatic solutions, wet torrefaction is called acid-catalyzed wet torrefaction. Wet torrefaction produces fermentable monosaccharides and oligosaccharides as well as solid residue with enhanced higher heating value. The simulation and optimization of dry- and wet-torrefaction processes are usually achieved using kinetic/thermodynamic/thermochemical models, severity factors, response surface methodology models, artificial neural networks, multilayer perceptron neural networks, multivariate adaptive regression splines, mixed integer linear programming, Taguchi experimental design, particle swarm optimization, a model-free isoconversional approach, dynamic simulation modeling, and commercial simulation software. Simulation of the torrefaction process facilitates the optimization of the pretreatment conditions.